N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide

C12H16ClNO3S — CID 22391796

IUPACN-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide
SMILESCc1cc(Cl)cc2c1OCCCC2NS(C)(=O)=O
InChIInChI=1S/C12H16ClNO3S/c1-8-6-9(13)7-10-11(14-18(2,15)16)4-3-5-17-12(8)10/h6-7,11,14H,3-5H2,1-2H3
InChIKeyIEUXJZDUNOJCNP-UHFFFAOYSA-N
MW289.78 g/mol
LogP2.41
Rot. Bonds2

About N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide

N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide (PubChem CID 22391796) has the molecular formula C12H16ClNO3S and a molecular weight of 289.78 g/mol. Its IUPAC name is N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide.

Molecular Properties

Compound NameN-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide
PubChem CID22391796
Molecular FormulaC12H16ClNO3S
Molecular Weight289.78 g/mol
Exact Mass289.05
IUPAC NameN-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide
SMILESCc1cc(Cl)cc2c1OCCCC2NS(C)(=O)=O
InChIInChI=1S/C12H16ClNO3S/c1-8-6-9(13)7-10-11(14-18(2,15)16)4-3-5-17-12(8)10/h6-7,11,14H,3-5H2,1-2H3
InChIKeyIEUXJZDUNOJCNP-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide?
The IUPAC name of N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide (CID 22391796) is N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide.
What is the SMILES notation for N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide?
The canonical SMILES for N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide is Cc1cc(Cl)cc2c1OCCCC2NS(C)(=O)=O.
What is the InChIKey of N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide?
The InChIKey is IEUXJZDUNOJCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3S/c1-8-6-9(13)7-10-11(14-18(2,15)16)4-3-5-17-12(8)10/h6-7,11,14H,3-5H2,1-2H3.
What are the key properties of N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide?
N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide has a molecular weight of 289.78 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide is sourced from PubChem (CID 22391796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).